1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid

C13H15BrN2O4 — CID 79364520

IUPAC1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H15BrN2O4/c1-8-10(13(19)20)4-5-16(8)12(18)7-15-6-9(14)2-3-11(15)17/h2-3,6,8,10H,4-5,7H2,1H3,(H,19,20)
InChIKeyXOXQUIBQVDFTSM-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.93
Rot. Bonds3

About 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79364520) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79364520
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H15BrN2O4/c1-8-10(13(19)20)4-5-16(8)12(18)7-15-6-9(14)2-3-11(15)17/h2-3,6,8,10H,4-5,7H2,1H3,(H,19,20)
InChIKeyXOXQUIBQVDFTSM-UHFFFAOYSA-N
XLogP0.93
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79364520) is 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XOXQUIBQVDFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8-10(13(19)20)4-5-16(8)12(18)7-15-6-9(14)2-3-11(15)17/h2-3,6,8,10H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).